Ligand profile

ZINC8671417

Virtual-screening candidate from ZINC.

Bound to: KP13_32154 — ATP-dependent Clp protease proteolytic subunit ClpP

Via homolog UniProt P80244 Formula C₂₁H₂₁F₂N₃O₅
Tanimoto 1.00
Mol. weight 433.41 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8671417
UniProt (similar protein)
P80244
Tanimoto
1.000
Target protein
KP13_32154

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 433.41 Da
LogP (Crippen) 3.08
H-bond donors 1
H-bond acceptors 7
TPSA 98.99 Ų
Rotatable bonds 7
Aromatic rings 2 / 3
Heavy atoms 31
Fraction sp³ C 0.33
Formula C₂₁H₂₁F₂N₃O₅

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 99.0
  • −1 ≤ LogP ≤ 5 3.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 433.4
  • LogP ≤ 5 3.08
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 99.0
PAINS Alert

Matches PAINS filter: pyrrole_A(118). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(C(=O)[C@H](C)OC(=O)C2=NNC(=O)CC2)c(C)n1-c1ccc(OC(F)F)cc1
InChI 
InChI=1S/C21H21F2N3O5/c1-11-10-16(12(2)26(11)14-4-6-15(7-5-14)31-21(22)23)19(28)13(3)30-20(29)17-8-9-18(27)25-24-17/h4-7,10,13,21H,8-9H2,1-3H3,(H,25,27)/t13-/m0/s1
InChIKey 
NJEHEIBYRBXDAQ-ZDUSSCGKSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL1548302
Homolog
P80244

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_32154.

PDB 5

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)